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OPTIMZATIONS IN 4-ind integ
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@ -18,10 +18,11 @@ program bi_ort_ints
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! call test_5idx
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! call test_5idx2
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call test_4idx()
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call test_4idx_n4()
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!call test_4idx_n4()
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!call test_4idx2()
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!call test_5idx2
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!call test_5idx
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end
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subroutine test_5idx2
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@ -340,7 +341,7 @@ subroutine test_4idx()
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implicit none
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integer :: i, j, k, l
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double precision :: accu, contrib, new, ref, thr
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double precision :: accu, contrib, new, ref, thr, norm
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thr = 1d-10
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@ -348,6 +349,7 @@ subroutine test_4idx()
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PROVIDE three_e_4_idx_direct_bi_ort
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accu = 0.d0
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norm = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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@ -356,7 +358,6 @@ subroutine test_4idx()
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new = three_e_4_idx_direct_bi_ort (l,k,j,i)
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ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_direct_bi_ort'
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print*, l, k, j, i
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@ -364,11 +365,14 @@ subroutine test_4idx()
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stop
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endif
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accu += contrib
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norm += dabs(ref)
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enddo
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enddo
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enddo
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enddo
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print*, ' accu on three_e_4_idx_direct_bi_ort = ', accu / dble(mo_num)**4
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print*, ' accu on three_e_4_idx_direct_bi_ort (%) = ', 100.d0 * accu / norm
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! ---
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@ -376,6 +380,7 @@ subroutine test_4idx()
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PROVIDE three_e_4_idx_exch13_bi_ort
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accu = 0.d0
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norm = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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@ -384,7 +389,6 @@ subroutine test_4idx()
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new = three_e_4_idx_exch13_bi_ort (l,k,j,i)
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ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_exch13_bi_ort'
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print*, l, k, j, i
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@ -392,11 +396,14 @@ subroutine test_4idx()
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stop
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endif
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accu += contrib
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norm += dabs(ref)
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enddo
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enddo
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enddo
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enddo
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print*, ' accu on three_e_4_idx_exch13_bi_ort = ', accu / dble(mo_num)**4
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print*, ' accu on three_e_4_idx_exch13_bi_ort (%) = ', 100.d0 * accu / norm
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! ---
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@ -404,6 +411,7 @@ subroutine test_4idx()
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PROVIDE three_e_4_idx_cycle_1_bi_ort
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accu = 0.d0
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norm = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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@ -412,7 +420,6 @@ subroutine test_4idx()
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new = three_e_4_idx_cycle_1_bi_ort (l,k,j,i)
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ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_cycle_1_bi_ort'
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print*, l, k, j, i
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@ -420,11 +427,14 @@ subroutine test_4idx()
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stop
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endif
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accu += contrib
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norm += dabs(ref)
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enddo
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enddo
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enddo
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enddo
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print*, ' accu on three_e_4_idx_cycle_1_bi_ort = ', accu / dble(mo_num)**4
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print*, ' accu on three_e_4_idx_cycle_1_bi_ort (%) = ', 100.d0 * accu / norm
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! ---
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@ -432,6 +442,7 @@ subroutine test_4idx()
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PROVIDE three_e_4_idx_exch23_bi_ort
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accu = 0.d0
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norm = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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@ -440,7 +451,6 @@ subroutine test_4idx()
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new = three_e_4_idx_exch23_bi_ort (l,k,j,i)
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ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_exch23_bi_ort'
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print*, l, k, j, i
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@ -448,13 +458,18 @@ subroutine test_4idx()
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stop
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endif
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accu += contrib
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norm += dabs(ref)
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enddo
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enddo
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enddo
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enddo
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print*, ' accu on three_e_4_idx_exch23_bi_ort = ', accu / dble(mo_num)**4
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print*, ' accu on three_e_4_idx_exch23_bi_ort (%) = ', 100.d0 * accu / norm
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! ---
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return
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end
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@ -64,120 +64,117 @@
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!$OMP END DO
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!$OMP END PARALLEL
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! loops approach to break the O(N^4) scaling in memory
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call set_multiple_levels_omp(.false.)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2, tmp_2d, tmp1, tmp2) &
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!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmp_aux_1, tmp_aux_2, &
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!$OMP three_e_4_idx_direct_bi_ort, three_e_4_idx_exch13_bi_ort, &
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!$OMP three_e_4_idx_exch23_bi_ort, three_e_4_idx_cycle_1_bi_ort)
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allocate(tmp_2d(mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,4,mo_num))
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allocate(tmp2(n_points_final_grid,4,mo_num))
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! loops approach to break the O(N^4) scaling in memory
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!$OMP DO
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do k = 1, mo_num
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! ---
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do i = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
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!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmp_aux_2, tmp1)
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!$OMP DO
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do n = 1, mo_num
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do ipoint = 1, n_points_final_grid
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! ---
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tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
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tmp_loc_2 = tmp_aux_2(ipoint,n)
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do n = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
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tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
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tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
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tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
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tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
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tmp_loc_2 = tmp_aux_2(ipoint,n)
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tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
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tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
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tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
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tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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!$OMP PARALLEL DO PRIVATE(j,m)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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! ---
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
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!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP tmp1, tmp2)
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!$OMP DO
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do n = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
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tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
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tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
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tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
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tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
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tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
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tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
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tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
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tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
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tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
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do n = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
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tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
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tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
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tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
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tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
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tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
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+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
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+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
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tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
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tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
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tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
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tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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! ---
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!$OMP PARALLEL DO PRIVATE(j,m)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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! ---
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!$OMP PARALLEL DO PRIVATE(j,m)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
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call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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do j = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo ! i
|
||||
! ---
|
||||
|
||||
enddo ! i
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, mo_num
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, j, k, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp1, tmp2)
|
||||
!$OMP DO
|
||||
do n = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
@ -197,31 +194,33 @@
|
||||
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
|
||||
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
|
||||
, 0.d0, tmp_2d(1,1), mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,m)
|
||||
do i = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo ! j
|
||||
|
||||
! ---
|
||||
|
||||
enddo !k
|
||||
!$OMP END DO
|
||||
|
||||
deallocate(tmp_2d)
|
||||
deallocate(tmp1)
|
||||
deallocate(tmp2)
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate(tmp_aux_1)
|
||||
deallocate(tmp_aux_2)
|
||||
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
Loading…
Reference in New Issue
Block a user